PC-Compounds ::= {
{
id {
id cid 53060632
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
element {
s,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
10,
11,
11,
11,
13,
13,
14,
14,
15,
15,
16,
17,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32
},
aid2 {
19,
26,
12,
18,
31,
8,
11,
12,
9,
16,
18,
23,
45,
9,
13,
17,
12,
16,
33,
34,
18,
35,
36,
14,
37,
15,
20,
17,
21,
19,
38,
22,
39,
40,
41,
42,
43,
44,
24,
46,
25,
27,
26,
47,
28,
48,
49,
29,
50,
30,
31,
30,
51,
52,
32,
53,
54,
55
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 36164, 10, -4 },
{ 33504, 10, -4 },
{ 34827, 10, -4 },
{ 45953, 10, -4 },
{ 49488, 10, -4 },
{ 49488, 10, -4 },
{ 46608, 10, -4 },
{ 57306, 10, -4 },
{ 57306, 10, -4 },
{ 354, 10, -2 },
{ 51713, 10, -4 },
{ 39739, 10, -4 },
{ 66246, 10, -4 },
{ 75306, 10, -4 },
{ 75306, 10, -4 },
{ 39739, 10, -4 },
{ 66246, 10, -4 },
{ 44382, 10, -4 },
{ 33504, 10, -4 },
{ 83947, 10, -4 },
{ 83947, 10, -4 },
{ 23514, 10, -4 },
{ 39277, 10, -4 },
{ 2, 10, 0 },
{ 41502, 10, -4 },
{ 27818, 10, -4 },
{ 29722, 10, -4 },
{ 34172, 10, -4 },
{ 22391, 10, -4 },
{ 24616, 10, -4 },
{ 36397, 10, -4 },
{ 29067, 10, -4 },
{ 30552, 10, -4 },
{ 30552, 10, -4 },
{ 57426, 10, -4 },
{ 55077, 10, -4 },
{ 66174, 10, -4 },
{ 66174, 10, -4 },
{ 87068, 10, -4 },
{ 89304, 10, -4 },
{ 80826, 10, -4 },
{ 80826, 10, -4 },
{ 89304, 10, -4 },
{ 87068, 10, -4 },
{ 52532, 10, -4 },
{ 20098, 10, -4 },
{ 14023, 10, -4 },
{ 47427, 10, -4 },
{ 2754, 10, -3 },
{ 28342, 10, -4 },
{ 16466, 10, -4 },
{ 20071, 10, -4 },
{ 33284, 10, -4 },
{ 24522, 10, -4 },
{ 2485, 10, -3 }
},
y {
{ -49199, 10, -4 },
{ -5903, 10, -4 },
{ 2107, 10, -4 },
{ 50854, 10, -4 },
{ -11496, 10, -4 },
{ -33966, 10, -4 },
{ 14804, 10, -4 },
{ -17731, 10, -4 },
{ -27731, 10, -4 },
{ -22731, 10, -4 },
{ -1747, 10, -4 },
{ -13722, 10, -4 },
{ -12384, 10, -4 },
{ -17523, 10, -4 },
{ -27939, 10, -4 },
{ -31741, 10, -4 },
{ -33078, 10, -4 },
{ 5055, 10, -4 },
{ -39559, 10, -4 },
{ -1249, 10, -3 },
{ -32973, 10, -4 },
{ -3911, 10, -3 },
{ 21606, 10, -4 },
{ -48473, 10, -4 },
{ 31355, 10, -4 },
{ -54708, 10, -4 },
{ 18658, 10, -4 },
{ 38157, 10, -4 },
{ 2546, 10, -3 },
{ 35209, 10, -4 },
{ 47906, 10, -4 },
{ 54708, 10, -4 },
{ -18866, 10, -4 },
{ -26597, 10, -4 },
{ -4155, 10, -4 },
{ 3461, 10, -4 },
{ -6185, 10, -4 },
{ -39277, 10, -4 },
{ -17847, 10, -4 },
{ -9369, 10, -4 },
{ -7132, 10, -4 },
{ -3833, 10, -3 },
{ -36093, 10, -4 },
{ -27615, 10, -4 },
{ 16632, 10, -4 },
{ -33936, 10, -4 },
{ -50122, 10, -4 },
{ 33182, 10, -4 },
{ -60902, 10, -4 },
{ 12614, 10, -4 },
{ 23632, 10, -4 },
{ 39426, 10, -4 },
{ 59253, 10, -4 },
{ 58925, 10, -4 },
{ 50163, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
13,
14,
15,
19,
22,
23,
23,
24,
25,
27,
28,
29
},
aid2 {
19,
26,
9,
13,
17,
14,
15,
17,
22,
24,
25,
27,
26,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 77, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B30004000000000000000000000000001200000003060
0000040000000001D000001E04100000000C0CC5D804B2C183C00008AC03A5725400830080250A
10488819B874D80860B2E095B1942108609600E8C9871C88808E88000040001000201000008000
200040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(3-acetylphenyl)-2-[7,8-dimethyl-2-oxo-4-(2-thienyl)-3H-
1,5-benzodiazepin-1-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(3-acetylphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3
H-1,5-benzodiazepin-1-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(3-acetylphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen
-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(3-acetylphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3
H-1,5-benzodiazepin-1-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-(7,8-dimethyl-2-oxidanylidene-4-thiophen-2-yl-3H-1,5-ben
zodiazepin-1-yl)-N-(3-ethanoylphenyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(3-acetylphenyl)-2-[2-keto-7,8-dimethyl-4-(2-thienyl)-3H
-1,5-benzodiazepin-1-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H23N3O3S/c1-15-10-20-22(11-16(15)2)28(25(31)13
-21(27-20)23-8-5-9-32-23)14-24(30)26-19-7-4-6-18(12-19)17(3)29/h4-12H,13-14H2,
1-3H3,(H,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CEOLSGNOLHBTGV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H23N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1C)N(C(=O)CC(=N2)C3=CC=CS3)CC(=O)NC4=CC=CC(=C
4)C(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1C)N(C(=O)CC(=N2)C3=CC=CS3)CC(=O)NC4=CC=CC(=C
4)C(=O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.14601278"
}
},
count {
heavy-atom 32,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}